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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3777

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by unknown
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This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL3777 (TID: 12956), and it has 33 rows and 188 features (not including molecule IDs and class feature: molecule_id and pXC50). The features represent Molecular Descriptors which were generated from SMILES strings. Missing value imputation was applied to this dataset (By choosing the Median). Feature selection was also applied.

190 features

pXC50 (target)	numeric	15 unique values 0 missing
molecule_id (row identifier)	nominal	33 unique values 0 missing
SPI	numeric	25 unique values 0 missing
ATSC1e	numeric	28 unique values 0 missing
IC3	numeric	30 unique values 0 missing
IC4	numeric	30 unique values 0 missing
IC5	numeric	30 unique values 0 missing
Eta_FL	numeric	23 unique values 0 missing
piPC04	numeric	25 unique values 0 missing
P_VSA_LogP_5	numeric	19 unique values 0 missing
piPC03	numeric	26 unique values 0 missing
SM05_EA.bo.	numeric	21 unique values 0 missing
SM06_EA.bo.	numeric	27 unique values 0 missing
SM07_EA.bo.	numeric	22 unique values 0 missing
SM08_EA.bo.	numeric	25 unique values 0 missing
SM09_EA.bo.	numeric	22 unique values 0 missing
SM10_EA.bo.	numeric	24 unique values 0 missing
SM11_EA.bo.	numeric	23 unique values 0 missing
SM12_EA.bo.	numeric	23 unique values 0 missing
SM13_EA.bo.	numeric	22 unique values 0 missing
SM14_EA.bo.	numeric	23 unique values 0 missing
Eig03_AEA.bo.	numeric	23 unique values 0 missing
Eig15_AEA.bo.	numeric	21 unique values 0 missing
Eta_beta	numeric	28 unique values 0 missing
piPC02	numeric	25 unique values 0 missing
SM02_EA.bo.	numeric	25 unique values 0 missing
ZM2Kup	numeric	31 unique values 0 missing
ZM2MulPer	numeric	30 unique values 0 missing
ZM2Per	numeric	30 unique values 0 missing
ZM2V	numeric	29 unique values 0 missing
AECC	numeric	26 unique values 0 missing
Chi1_EA.ed.	numeric	26 unique values 0 missing
CSI	numeric	26 unique values 0 missing
ECC	numeric	26 unique values 0 missing
GGI10	numeric	16 unique values 0 missing
GGI9	numeric	19 unique values 0 missing
HVcpx	numeric	25 unique values 0 missing
ICR	numeric	26 unique values 0 missing
IDE	numeric	25 unique values 0 missing
JGI10	numeric	8 unique values 0 missing
MSD	numeric	26 unique values 0 missing
SpMax8_Bh.m.	numeric	29 unique values 0 missing
SpMaxA_AEA.ed.	numeric	24 unique values 0 missing
SpMaxA_AEA.ri.	numeric	26 unique values 0 missing
SpMaxA_EA	numeric	23 unique values 0 missing
SpMaxA_EA.ri.	numeric	26 unique values 0 missing
SpMin3_Bh.p.	numeric	24 unique values 0 missing
SpMin3_Bh.v.	numeric	22 unique values 0 missing
UNIP	numeric	26 unique values 0 missing
Vindex	numeric	23 unique values 0 missing
Yindex	numeric	26 unique values 0 missing
CATS2D_09_DL	numeric	7 unique values 0 missing
SpMax3_Bh.m.	numeric	22 unique values 0 missing
Eig06_AEA.dm.	numeric	22 unique values 0 missing
Eig10_AEA.ed.	numeric	23 unique values 0 missing
GGI4	numeric	22 unique values 0 missing
SM08_AEA.bo.	numeric	26 unique values 0 missing
ATS2e	numeric	31 unique values 0 missing
S1K	numeric	30 unique values 0 missing
CATS2D_06_AL	numeric	7 unique values 0 missing
Eta_betaP	numeric	14 unique values 0 missing
P_VSA_e_2	numeric	31 unique values 0 missing
P_VSA_p_3	numeric	31 unique values 0 missing
P_VSA_v_3	numeric	31 unique values 0 missing
MPC04	numeric	21 unique values 0 missing
MPC07	numeric	23 unique values 0 missing
MPC08	numeric	25 unique values 0 missing
MPC09	numeric	26 unique values 0 missing
MPC10	numeric	24 unique values 0 missing
nCIC	numeric	5 unique values 0 missing
TPC	numeric	25 unique values 0 missing
TRS	numeric	12 unique values 0 missing
Wap	numeric	26 unique values 0 missing
Eig03_EA.bo.	numeric	18 unique values 0 missing
SM13_AEA.ri.	numeric	18 unique values 0 missing
ATS1s	numeric	31 unique values 0 missing
ATS1v	numeric	30 unique values 0 missing
ATS5m	numeric	30 unique values 0 missing
ATS5p	numeric	31 unique values 0 missing
ATS5v	numeric	31 unique values 0 missing
ATS6p	numeric	30 unique values 0 missing
ATS6s	numeric	30 unique values 0 missing
ATS6v	numeric	29 unique values 0 missing
ATS7p	numeric	29 unique values 0 missing
ATS7s	numeric	28 unique values 0 missing
ATS7v	numeric	29 unique values 0 missing
ATS8p	numeric	28 unique values 0 missing
ATSC7e	numeric	31 unique values 0 missing
ATSC7m	numeric	31 unique values 0 missing
ATSC7p	numeric	31 unique values 0 missing
CATS2D_03_AL	numeric	9 unique values 0 missing
CATS2D_05_LL	numeric	16 unique values 0 missing
Chi0_EA.bo.	numeric	27 unique values 0 missing
Dz	numeric	25 unique values 0 missing
Eig02_AEA.bo.	numeric	21 unique values 0 missing
Eig03_EA.ed.	numeric	22 unique values 0 missing
Eig07_AEA.dm.	numeric	25 unique values 0 missing
Eig14_AEA.dm.	numeric	29 unique values 0 missing
Eig15_AEA.dm.	numeric	24 unique values 0 missing
Eig15_AEA.ed.	numeric	22 unique values 0 missing
Eta_epsi	numeric	30 unique values 0 missing
GGI7	numeric	21 unique values 0 missing
MPC03	numeric	23 unique values 0 missing
MWC04	numeric	24 unique values 0 missing
MWC05	numeric	26 unique values 0 missing
MWC07	numeric	25 unique values 0 missing
MWC08	numeric	26 unique values 0 missing
MWC09	numeric	25 unique values 0 missing
MWC10	numeric	24 unique values 0 missing
nC	numeric	18 unique values 0 missing
nCb.	numeric	6 unique values 0 missing
Pol	numeric	22 unique values 0 missing
Psi_i_s	numeric	31 unique values 0 missing
SM02_AEA.ed.	numeric	26 unique values 0 missing
SM02_EA.ri.	numeric	28 unique values 0 missing
SM04_AEA.bo.	numeric	27 unique values 0 missing
SM04_AEA.ed.	numeric	26 unique values 0 missing
SM05_AEA.bo.	numeric	27 unique values 0 missing
SM05_AEA.ed.	numeric	26 unique values 0 missing
SM05_EA	numeric	20 unique values 0 missing
SM06_AEA.bo.	numeric	26 unique values 0 missing
SM06_AEA.ed.	numeric	26 unique values 0 missing
SM06_EA	numeric	26 unique values 0 missing
SM07_AEA.bo.	numeric	26 unique values 0 missing
SM12_AEA.dm.	numeric	22 unique values 0 missing
SpAD_AEA.dm.	numeric	29 unique values 0 missing
SpAD_AEA.ed.	numeric	26 unique values 0 missing
SpMax2_Bh.i.	numeric	27 unique values 0 missing
SpMax4_Bh.m.	numeric	30 unique values 0 missing
SpMax8_Bh.s.	numeric	30 unique values 0 missing
SRW06	numeric	26 unique values 0 missing
TWC	numeric	26 unique values 0 missing
X0	numeric	26 unique values 0 missing
ZM1Kup	numeric	31 unique values 0 missing
ZM1MulPer	numeric	30 unique values 0 missing
ZM1V	numeric	29 unique values 0 missing
BAC	numeric	20 unique values 0 missing
AMR	numeric	31 unique values 0 missing
ATS1m	numeric	30 unique values 0 missing
ATS2m	numeric	30 unique values 0 missing
ATS4m	numeric	31 unique values 0 missing
ATS6m	numeric	30 unique values 0 missing
ATS7m	numeric	29 unique values 0 missing
ATS8m	numeric	28 unique values 0 missing
ATS8v	numeric	28 unique values 0 missing
BBI	numeric	21 unique values 0 missing
BID	numeric	25 unique values 0 missing
CENT	numeric	26 unique values 0 missing
Chi0_AEA.bo.	numeric	26 unique values 0 missing
Chi0_AEA.dm.	numeric	26 unique values 0 missing
Chi0_AEA.ed.	numeric	26 unique values 0 missing
Chi0_AEA.ri.	numeric	26 unique values 0 missing
Chi0_EA	numeric	26 unique values 0 missing
Chi0_EA.dm.	numeric	21 unique values 0 missing
Chi0_EA.ed.	numeric	26 unique values 0 missing
Chi0_EA.ri.	numeric	30 unique values 0 missing
Chi1_AEA.bo.	numeric	26 unique values 0 missing
Chi1_AEA.dm.	numeric	26 unique values 0 missing
Chi1_AEA.ed.	numeric	26 unique values 0 missing
Chi1_AEA.ri.	numeric	26 unique values 0 missing
Chi1_EA	numeric	26 unique values 0 missing
Chi1_EA.ri.	numeric	30 unique values 0 missing
CID	numeric	26 unique values 0 missing
Eig03_EA.ri.	numeric	26 unique values 0 missing
Eig04_AEA.bo.	numeric	19 unique values 0 missing
Eig04_AEA.ri.	numeric	21 unique values 0 missing
Eig04_EA	numeric	17 unique values 0 missing
Eig04_EA.ri.	numeric	22 unique values 0 missing
Eig05_AEA.bo.	numeric	20 unique values 0 missing
Eig05_AEA.ed.	numeric	17 unique values 0 missing
Eig05_AEA.ri.	numeric	21 unique values 0 missing
Eig05_EA	numeric	18 unique values 0 missing
Eig05_EA.ed.	numeric	18 unique values 0 missing
Eig06_EA	numeric	22 unique values 0 missing
Eig06_EA.ed.	numeric	23 unique values 0 missing
Eig07_EA.ed.	numeric	26 unique values 0 missing
Eig08_EA	numeric	22 unique values 0 missing
Eig08_EA.ed.	numeric	20 unique values 0 missing
Eig09_AEA.dm.	numeric	24 unique values 0 missing
Eig09_AEA.ed.	numeric	18 unique values 0 missing
Eig09_AEA.ri.	numeric	23 unique values 0 missing
Eig09_EA	numeric	18 unique values 0 missing
Eig09_EA.ed.	numeric	20 unique values 0 missing
Eig09_EA.ri.	numeric	23 unique values 0 missing
Eig10_AEA.bo.	numeric	21 unique values 0 missing
Eig10_AEA.dm.	numeric	22 unique values 0 missing
Eig10_AEA.ri.	numeric	23 unique values 0 missing
Eig10_EA	numeric	21 unique values 0 missing
Eig10_EA.bo.	numeric	24 unique values 0 missing
Eig10_EA.ed.	numeric	22 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

190

Number of attributes (columns) of the dataset.

NumberOfClasses

Number of distinct values of the target attribute (if it is nominal).

NumberOfMissingValues

Number of missing values in the dataset.

NumberOfInstancesWithMissingValues

Number of instances with at least one value missing.

NumberOfNumericFeatures

189

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile1MutualInformation

First quartile of mutual information between the nominal attributes and the target attribute.

PercentageOfBinaryFeatures

Percentage of binary attributes.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

PercentageOfMissingValues

Percentage of missing values.

PercentageOfNumericFeatures

99.47

Percentage of numeric attributes.

PercentageOfSymbolicFeatures

0.53

Percentage of nominal attributes.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile1KurtosisOfNumericAtts

-1.42

First quartile of kurtosis among attributes of the numeric type.

Quartile1MeansOfNumericAtts

2.84

First quartile of means among attributes of the numeric type.

StdvNominalAttDistinctValues

Standard deviation of the number of distinct values among attributes of the nominal type.

Quartile1SkewnessOfNumericAtts

-0.48

First quartile of skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.46

First quartile of standard deviation of attributes of the numeric type.

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Quartile2KurtosisOfNumericAtts

-1.21

Second quartile (Median) of kurtosis among attributes of the numeric type.

Quartile2MeansOfNumericAtts

4.66

Second quartile (Median) of means among attributes of the numeric type.

Quartile2MutualInformation

Second quartile (Median) of mutual information between the nominal attributes and the target attribute.

Quartile2SkewnessOfNumericAtts

-0.18

Second quartile (Median) of skewness among attributes of the numeric type.

Quartile2StdDevOfNumericAtts

0.87

Second quartile (Median) of standard deviation of attributes of the numeric type.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

Quartile3KurtosisOfNumericAtts

-0.37

Third quartile of kurtosis among attributes of the numeric type.

Quartile3MeansOfNumericAtts

12.61

Third quartile of means among attributes of the numeric type.

Quartile3MutualInformation

Third quartile of mutual information between the nominal attributes and the target attribute.

Quartile3SkewnessOfNumericAtts

0.11

Third quartile of skewness among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

3.97

Third quartile of standard deviation of attributes of the numeric type.

AutoCorrelation

0.57

Average class difference between consecutive instances.

MeanMeansOfNumericAtts

109.62

Mean of means among attributes of the numeric type.

ClassEntropy

Entropy of the target attribute values.

Dimensionality

5.76

Number of attributes divided by the number of instances.

EquivalentNumberOfAtts

Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MajorityClassSize

Number of instances belonging to the most frequent class.

MaxAttributeEntropy

Maximum entropy among attributes.

MaxKurtosisOfNumericAtts

1.91

Maximum kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

15075.79

Maximum of means among attributes of the numeric type.

MaxMutualInformation

Maximum mutual information between the nominal attributes and the target attribute.

MaxNominalAttDistinctValues

The maximum number of distinct values among attributes of the nominal type.

MaxSkewnessOfNumericAtts

1.35

Maximum skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

15440.77

Maximum standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MeanKurtosisOfNumericAtts

-0.9

Mean kurtosis among attributes of the numeric type.

NumberOfBinaryFeatures

Number of binary attributes.

MeanMutualInformation

Average mutual information between the nominal attributes and the target attribute.

MeanNoiseToSignalRatio

An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.

MeanNominalAttDistinctValues

Average number of distinct values among the attributes of the nominal type.

MeanSkewnessOfNumericAtts

-0.15

Mean skewness among attributes of the numeric type.

MeanStdDevOfNumericAtts

94.2

Mean standard deviation of attributes of the numeric type.

MinAttributeEntropy

Minimal entropy among attributes.

MinKurtosisOfNumericAtts

-1.75